Identification

Generic Name
N-1,10-phenanthrolin-5-ylacetamide
DrugBank Accession Number
DB08440
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 237.2566
Monoisotopic: 237.090211989
Chemical Formula
C14H11N3O
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USoluble cytochrome b562Not AvailableEscherichia coli
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as phenanthrolines. These are aromatic polycyclic compounds containing the phenanthroline skeleton, which is a derivative of phenanthrene, and consists of two pyridine rings non-linearly joined by a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Phenanthrolines
Sub Class
Not Available
Direct Parent
Phenanthrolines
Alternative Parents
Quinolines and derivatives / N-acetylarylamines / Pyridines and derivatives / Benzenoids / Heteroaromatic compounds / Acetamides / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organic oxides
show 2 more
Substituents
1,10-phenanthroline / Acetamide / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AAJXINSCZMZERD-UHFFFAOYSA-N
InChI
InChI=1S/C14H11N3O/c1-9(18)17-12-8-10-4-2-6-15-13(10)14-11(12)5-3-7-16-14/h2-8H,1H3,(H,17,18)
IUPAC Name
N-(1,10-phenanthrolin-5-yl)acetamide
SMILES
CC(=O)NC1=C2C=CC=NC2=C2N=CC=CC2=C1

References

General References
Not Available
PubChem Compound
18719622
PubChem Substance
99444911
ChemSpider
18970157
ZINC
ZINC000053683165
PDBe Ligand
PXX
PDB Entries
3foo / 3fop / 3nmi / 3nmj / 3nmk

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.063 mg/mLALOGPS
logP1.92ALOGPS
logP1.53Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)13.53Chemaxon
pKa (Strongest Basic)4.64Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area54.88 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity68.76 m3·mol-1Chemaxon
Polarizability25.07 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9897
Blood Brain Barrier+0.9833
Caco-2 permeable+0.73
P-glycoprotein substrateNon-substrate0.6724
P-glycoprotein inhibitor INon-inhibitor0.7238
P-glycoprotein inhibitor IINon-inhibitor0.9115
Renal organic cation transporterNon-inhibitor0.8712
CYP450 2C9 substrateNon-substrate0.8045
CYP450 2D6 substrateNon-substrate0.8511
CYP450 3A4 substrateNon-substrate0.5649
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.5944
CYP450 2D6 inhibitorNon-inhibitor0.9282
CYP450 2C19 inhibitorInhibitor0.5911
CYP450 3A4 inhibitorNon-inhibitor0.6131
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7999
Ames testNon AMES toxic0.5692
CarcinogenicityNon-carcinogens0.9003
BiodegradationNot ready biodegradable0.9925
Rat acute toxicity2.2737 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9873
hERG inhibition (predictor II)Non-inhibitor0.8652
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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Kind
Protein
Organism
Escherichia coli
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Electron-transport protein of unknown function.
Gene Name
cybC
Uniprot ID
P0ABE7
Uniprot Name
Soluble cytochrome b562
Molecular Weight
14060.815 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52